5-[(4-ethylpiperazin-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 594511
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C17H24N4O3/c1-3-20-6-8-21(9-7-20)13-15-11-16(18-24-15)17(22)19(2)12-14-5-4-10-23-14/h4-5,10-11H,3,6-9,12-13H2,1-2H3
• InChIKey: APNBKSSMIPUSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-(furan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-ethylpiperazin-1-yl)methyl]-N-(2-furylmethyl)-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.406184
• LogD (pH = 7.4): 0.3248394
• Log P: 0.8716791
• 摩尔折射率: 92.2222 cm^3
• 极化性: 34.53809 Å^3
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.53
• LOG S: -1.63
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 6